4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide

C13H18ClN3O — CID 112625770

IUPAC4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCC(C(C)O)C1
InChIInChI=1S/C13H18ClN3O/c1-8(18)9-4-5-17(7-9)12-6-10(14)2-3-11(12)13(15)16/h2-3,6,8-9,18H,4-5,7H2,1H3,(H3,15,16)
InChIKeySXSWHVCHYQSATM-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.83
Rot. Bonds3

About 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide

4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 112625770) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
PubChem CID112625770
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCC(C(C)O)C1
InChIInChI=1S/C13H18ClN3O/c1-8(18)9-4-5-17(7-9)12-6-10(14)2-3-11(12)13(15)16/h2-3,6,8-9,18H,4-5,7H2,1H3,(H3,15,16)
InChIKeySXSWHVCHYQSATM-UHFFFAOYSA-N
XLogP1.83
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-propylpyrrolidin-1-yl)benzenecarboximidamide
CID 113417643
4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 63094021
2-(4-tert-butylpiperidin-1-yl)-4-chlorobenzenecarboximidamide
CID 63094202
4-chloro-2-(4-ethyl-3-methylpiperazin-1-yl)benzenecarboximidamide
CID 63611102
4-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496232
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66394053
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 81097859
2-(4-tert-butylpiperazin-1-yl)-4-chlorobenzenecarboximidamide
CID 63092167
1-[1-[5-chloro-2-(ethylaminomethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 114853249
5-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678819
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 106836145

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide (CID 112625770) is 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N1CCC(C(C)O)C1.
What is the InChIKey of 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is SXSWHVCHYQSATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-8(18)9-4-5-17(7-9)12-6-10(14)2-3-11(12)13(15)16/h2-3,6,8-9,18H,4-5,7H2,1H3,(H3,15,16).
What are the key properties of 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 267.76 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 112625770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).